Molecular Dynamics of the Davies Ambimodal C-H Functionalization/Cope Rearrangement Reaction.

ABSTRACT: The mechanism of the dirhodium-catalyzed combined C-H functionalization/Cope rearrangement (CH/Cope) reaction discovered by the Davies group has been investigated with density functional theory (DFT) calculations and quasi-classical molecular dynamics (MD) simulations. Computations from the Davies group previously showed that there is a post-transition state bifurcation leading to a direct CH reaction and also to the CH/Cope product. While this work was in preparation, the Tantillo group and the Ess group independently reported quantum mechanical and molecular dynamics studies on the dirhodium-tetracarboxylate-catalyzed diazoester CH/Cope and CH insertion reactions with 1,3-cyclohexadiene and 1,4-cyclohexadiene, respectively. The Tantillo group cited "dynamic mismatching" to explain the or

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC12442840 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature